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PUBCHEM-ZINC06191921

 MMsINC code: MMs03591959
Type: Neutral
Formula: C17H11FN2O5S
SMILES:   S1\C(=C/c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(Cc2ccc(F)cc2)C1=O
InChI:   InChI=1/C17H11FN2O5S/c18-12-4-1-10(2-5-12)9-19-16(22)15(26-17(19)23)8-11-3-6-14(21)13(7-11)20(24)25/h1-8,21H,9H2/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.348 g/mol  logS: -5.47583  SlogP: 3.9424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627281  Sterimol/B1: 3.40259  Sterimol/B2: 3.64902  Sterimol/B3: 5.45113
  Sterimol/B4: 5.6256  Sterimol/L: 14.45 
 
 Surface and Volume Properties
  Accessible surface: 537.361  Positive charged surface: 238.48  Negative charged surface: 298.881  Volume: 303.75
  Hydrophobic surface: 328.306  Hydrophilic surface: 209.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.